4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C13H17ClN2S2 — CID 113299213

IUPAC4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c2c(n1)CCC2
InChIInChI=1S/C13H17ClN2S2/c1-2-10-11(18-7-6-17-10)13-15-9-5-3-4-8(9)12(14)16-13/h10-11H,2-7H2,1H3
InChIKeySNQUYSFZGKRICX-UHFFFAOYSA-N
MW300.88 g/mol
LogP3.92
Rot. Bonds2

About 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 113299213) has the molecular formula C13H17ClN2S2 and a molecular weight of 300.88 g/mol. Its IUPAC name is 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID113299213
Molecular FormulaC13H17ClN2S2
Molecular Weight300.88 g/mol
Exact Mass300.05
IUPAC Name4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c2c(n1)CCC2
InChIInChI=1S/C13H17ClN2S2/c1-2-10-11(18-7-6-17-10)13-15-9-5-3-4-8(9)12(14)16-13/h10-11H,2-7H2,1H3
InChIKeySNQUYSFZGKRICX-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.88
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 113299213) is 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is CCC1SCCSC1c1nc(Cl)c2c(n1)CCC2.
What is the InChIKey of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is SNQUYSFZGKRICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S2/c1-2-10-11(18-7-6-17-10)13-15-9-5-3-4-8(9)12(14)16-13/h10-11H,2-7H2,1H3.
What are the key properties of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 300.88 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 113299213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).